6533b859fe1ef96bd12b7f4b
RESEARCH PRODUCT
SrTiO3 Nanotubes with Negative Strain Energy Predicted from First Principles
Sergey PiskunovEckhard Spohrsubject
Optical properties of carbon nanotubesNanotubeNanostructureMaterials scienceComputational chemistryBand gapQuantum dotFormula unitGeneral Materials ScienceDensity functional theoryPhysical and Theoretical ChemistryMolecular physicsStrain energydescription
On the basis of hybrid density functional theory calculations, we predict that the most energetically favorable single-walled SrTiO3 nanotubes with negative strain energy can be folded from SrTiO3 (110) nanosheets of rectangular morphology. Further formation of multiwalled tubular nanostructure with interwall distance of ∼0.46 nm yields an additional gain in energy of 0.013 eV per formula unit. (The formation energy of the most stable nanotube is 1.36 eV/SrTiO3.) Because of increase in the Ti–O bond covalency in the outer shells, SrTiO3 nanotubes can demonstrate an enhancement of their adsorption properties. Quantum confinement leads to a widening of the energy band gap of single-walled SrTiO3 nanotubes (∼6.1 eV) relative to the bulk (∼3.6 eV), which makes them attractive for further band gap engineering.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-09-28 | The Journal of Physical Chemistry Letters |